2-[(4-methyl-5-{[(naphthalen-1-yl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide

• ChemBase ID: 33305
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: n1(c(nnc1CNc1c2c(ccc1)cccc2)SCC(=O)NN)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1C)CNc1cccc2c1cccc2
• InChI: InChI=1S/C16H18N6OS/c1-22-14(20-21-16(22)24-10-15(23)19-17)9-18-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,18H,9-10,17H2,1H3,(H,19,23)
• InChIKey: YVUMQIKNUFLRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-5-{[(naphthalen-1-yl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-({4-methyl-5-[(naphthalen-1-ylamino)methyl]-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
• Synonyms: 2-({4-Methyl-5-[(1-naphthylamino)methyl]-4H-1,2,4-triazol-3-yl}thio)acetohydrazide

Database IDs

• MDL Number: MFCD11696431
• PubChem SID: 160996612
• PubChem CID: 25219157

CALCULATED PROPERTIES

• Acid pKa: 12.063785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7508809
• LogD (pH = 7.4): 0.75355
• Log P: 0.7535929
• Molar Refractivity: 99.48 cm^3
• Polarizability: 37.48671 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false